WebMO Job Summary

556314: C8H8O2N(-1), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry C8H8NO2(1-)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -514.905210666 Hartree
Dipole Moment 10.0592 Debye
Server batch (569377)
CPU time 514.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.6051515 0.12025490981
b 0.5419933 0.01807895047
c 0.4725538 0.01576269807

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -18.97744 Ha
2 - 2 - -18.87989 Ha
3 - 2 - -14.23878 Ha
4 - 2 - -10.15649 Ha
5 - 2 - -10.08745 Ha
6 - 2 - -10.05179 Ha
7 - 2 - -10.04323 Ha
8 - 2 - -10.0284 Ha
9 - 2 - -10.01601 Ha
10 - 2 - -9.99796 Ha
11 - 2 - -9.9937 Ha
12 - 2 - -0.89274 Ha
13 - 2 - -0.79582 Ha
14 - 2 - -0.77473 Ha
15 - 2 - -0.66205 Ha
16 - 2 - -0.62164 Ha
17 - 2 - -0.56904 Ha
18 - 2 - -0.53909 Ha
19 - 2 - -0.46601 Ha
20 - 2 - -0.43228 Ha
21 - 2 - -0.40259 Ha
22 - 2 - -0.37616 Ha
23 - 2 - -0.34816 Ha
24 - 2 - -0.33443 Ha
25 - 2 - -0.29775 Ha
26 - 2 - -0.28267 Ha
27 - 2 - -0.27611 Ha
28 - 2 - -0.26399 Ha
29 - 2 - -0.2589 Ha
30 - 2 - -0.24577 Ha
31 - 2 - -0.23706 Ha
32 - 2 - -0.2023 Ha
33 - 2 - -0.17806 Ha
34 - 2 - -0.17115 Ha
35 - 2 - -0.16413 Ha
36 - 2 - -0.11645 Ha
37 - 2 - -0.10485 Ha
38 - 2 - -0.07815 Ha
39 - 2 - -0.02242 Ha
40 - 2 - 0.01031 Ha
41 - 0 - 0.14776 Ha
42 - 0 - 0.17636 Ha
43 - 0 - 0.18526 Ha
44 - 0 - 0.22375 Ha
45 - 0 - 0.22792 Ha
46 - 0 - 0.24518 Ha
47 - 0 - 0.27185 Ha
48 - 0 - 0.27841 Ha
49 - 0 - 0.30722 Ha
50 - 0 - 0.3189 Ha
51 - 0 - 0.33515 Ha
52 - 0 - 0.35718 Ha
53 - 0 - 0.35984 Ha
54 - 0 - 0.39466 Ha
55 - 0 - 0.43014 Ha
56 - 0 - 0.45346 Ha
57 - 0 - 0.47433 Ha
58 - 0 - 0.47772 Ha
59 - 0 - 0.51049 Ha
60 - 0 - 0.54791 Ha
61 - 0 - 0.5661 Ha
62 - 0 - 0.64506 Ha
63 - 0 - 0.64521 Ha
64 - 0 - 0.66154 Ha
65 - 0 - 0.68144 Ha
66 - 0 - 0.6877 Ha
67 - 0 - 0.69022 Ha
68 - 0 - 0.7212 Ha
69 - 0 - 0.73397 Ha
70 - 0 - 0.73539 Ha
71 - 0 - 0.74999 Ha
72 - 0 - 0.757 Ha
73 - 0 - 0.76312 Ha
74 - 0 - 0.79569 Ha
75 - 0 - 0.79815 Ha
76 - 0 - 0.80331 Ha
77 - 0 - 0.83687 Ha
78 - 0 - 0.85049 Ha
79 - 0 - 0.85394 Ha
80 - 0 - 0.86378 Ha
81 - 0 - 0.87003 Ha
82 - 0 - 0.94066 Ha
83 - 0 - 0.94608 Ha
84 - 0 - 0.95858 Ha
85 - 0 - 0.96916 Ha
86 - 0 - 0.97703 Ha
87 - 0 - 0.97872 Ha
88 - 0 - 1.00139 Ha
89 - 0 - 1.00625 Ha
90 - 0 - 1.0193 Ha
91 - 0 - 1.02983 Ha
92 - 0 - 1.05335 Ha
93 - 0 - 1.06768 Ha
94 - 0 - 1.09442 Ha
95 - 0 - 1.10983 Ha
96 - 0 - 1.14922 Ha
97 - 0 - 1.15495 Ha
98 - 0 - 1.16271 Ha
99 - 0 - 1.16625 Ha
100 - 0 - 1.23154 Ha
101 - 0 - 1.24413 Ha
102 - 0 - 1.25848 Ha
103 - 0 - 1.31585 Ha
104 - 0 - 1.33434 Ha
105 - 0 - 1.35742 Ha
106 - 0 - 1.41112 Ha
107 - 0 - 1.42465 Ha
108 - 0 - 1.43943 Ha
109 - 0 - 1.44728 Ha
110 - 0 - 1.46988 Ha
111 - 0 - 1.50409 Ha
112 - 0 - 1.5129 Ha
113 - 0 - 1.60317 Ha
114 - 0 - 1.62447 Ha
115 - 0 - 1.62625 Ha
116 - 0 - 1.63599 Ha
117 - 0 - 1.66499 Ha
118 - 0 - 1.69022 Ha
119 - 0 - 1.69513 Ha
120 - 0 - 1.71615 Ha
121 - 0 - 1.77944 Ha
122 - 0 - 1.8522 Ha
123 - 0 - 1.89849 Ha
124 - 0 - 1.93641 Ha
125 - 0 - 1.93974 Ha
126 - 0 - 1.96214 Ha
127 - 0 - 1.97388 Ha
128 - 0 - 1.98658 Ha
129 - 0 - 2.01042 Ha
130 - 0 - 2.03676 Ha
131 - 0 - 2.04982 Ha
132 - 0 - 2.07469 Ha
133 - 0 - 2.09264 Ha
134 - 0 - 2.09867 Ha
135 - 0 - 2.1476 Ha
136 - 0 - 2.15288 Ha
137 - 0 - 2.17403 Ha
138 - 0 - 2.21043 Ha
139 - 0 - 2.21938 Ha
140 - 0 - 2.22534 Ha
141 - 0 - 2.2731 Ha
142 - 0 - 2.30444 Ha
143 - 0 - 2.31278 Ha
144 - 0 - 2.31799 Ha
145 - 0 - 2.33287 Ha
146 - 0 - 2.44982 Ha
147 - 0 - 2.46133 Ha
148 - 0 - 2.48705 Ha
149 - 0 - 2.50052 Ha
150 - 0 - 2.50615 Ha
151 - 0 - 2.50955 Ha
152 - 0 - 2.56798 Ha
153 - 0 - 2.57927 Ha
154 - 0 - 2.6866 Ha
155 - 0 - 2.77586 Ha
156 - 0 - 2.79733 Ha
157 - 0 - 2.80882 Ha
158 - 0 - 2.8145 Ha
159 - 0 - 2.82109 Ha
160 - 0 - 2.85032 Ha
161 - 0 - 2.9245 Ha
162 - 0 - 2.93912 Ha
163 - 0 - 3.0009 Ha
164 - 0 - 3.05064 Ha
165 - 0 - 3.07939 Ha
166 - 0 - 3.12868 Ha
167 - 0 - 3.21205 Ha
168 - 0 - 3.2956 Ha
169 - 0 - 3.44253 Ha
170 - 0 - 3.56321 Ha
171 - 0 - 4.16232 Ha
172 - 0 - 4.18689 Ha
173 - 0 - 4.23594 Ha
174 - 0 - 4.26207 Ha
175 - 0 - 4.29874 Ha
176 - 0 - 4.3237 Ha
177 - 0 - 4.45883 Ha
178 - 0 - 4.50806 Ha
179 - 0 - 4.56368 Ha
180 - 0 - 4.71759 Ha
181 - 0 - 4.98447 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.76617  
2 C 0.65401  
3 N -0.60789  
4 C 0.03736  
5 C -0.26847  
6 C -0.34233  
7 C 0.38481  
8 C -0.34790  
9 C -0.27539  
10 H 0.18918  
11 H 0.20635  
12 O -0.74672  
13 H 0.20796  
14 H 0.24246  
15 H 0.39618  
16 O -0.66448  
17 H 0.24687  
18 H 0.22709  
19 H 0.22709  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999994460 - -10.087416647 Hartree
2 C1 Val(2s) 1.142990260 - -0.107853358 Hartree
3 C1 Ryd(3s) 0.000307812 - 1.514105475 Hartree
4 C1 Ryd(4s) 0.000014219 - 4.216151639 Hartree
5 C1 Val(2p) 1.205254970 - 0.009417439 Hartree
6 C1 Ryd(3p) 0.001596852 - 0.729127236 Hartree
7 C1 Val(2p) 1.181004005 - 0.017375408 Hartree
8 C1 Ryd(3p) 0.000890271 - 0.685369515 Hartree
9 C1 Val(2p) 1.229818608 - 0.006677639 Hartree
10 C1 Ryd(3p) 0.000050840 - 0.735101864 Hartree
11 C1 Ryd(3d) 0.000987788 - 2.280778872 Hartree
12 C1 Ryd(3d) 0.000228193 - 1.849245470 Hartree
13 C1 Ryd(3d) 0.001488229 - 2.254335604 Hartree
14 C1 Ryd(3d) 0.000690388 - 2.154211347 Hartree
15 C1 Ryd(3d) 0.000850530 - 2.202928022 Hartree
16 C2 Cor(1s) 1.999996471 - -10.156462342 Hartree
17 C2 Val(2s) 0.772834849 - 0.055035687 Hartree
18 C2 Ryd(3s) 0.003378615 - 1.491006577 Hartree
19 C2 Ryd(4s) 0.000290962 - 3.529248996 Hartree
20 C2 Val(2p) 0.852943284 - 0.164542595 Hartree
21 C2 Ryd(3p) 0.007823583 - 0.874448298 Hartree
22 C2 Val(2p) 0.821048472 - 0.170396564 Hartree
23 C2 Ryd(3p) 0.016560159 - 0.953472206 Hartree
24 C2 Val(2p) 0.859053979 - 0.018077727 Hartree
25 C2 Ryd(3p) 0.002864621 - 0.727644803 Hartree
26 C2 Ryd(3d) 0.002765012 - 2.705521886 Hartree
27 C2 Ryd(3d) 0.001506329 - 2.102668162 Hartree
28 C2 Ryd(3d) 0.002150106 - 2.208013402 Hartree
29 C2 Ryd(3d) 0.002376276 - 2.567973041 Hartree
30 C2 Ryd(3d) 0.000394320 - 2.422791333 Hartree
31 N3 Cor(1s) 1.999999729 - -14.238732354 Hartree
32 N3 Val(2s) 1.251830205 - -0.280751050 Hartree
33 N3 Ryd(3s) 0.000744681 - 1.719687449 Hartree
34 N3 Ryd(4s) 0.000033067 - 4.115556645 Hartree
35 N3 Val(2p) 1.319476306 - -0.071707485 Hartree
36 N3 Ryd(3p) 0.001000747 - 1.407860330 Hartree
37 N3 Val(2p) 1.375357943 - -0.092163754 Hartree
38 N3 Ryd(3p) 0.002303807 - 1.530778138 Hartree
39 N3 Val(2p) 1.650712541 - -0.117279738 Hartree
40 N3 Ryd(3p) 0.001834836 - 0.933453812 Hartree
41 N3 Ryd(3d) 0.000687878 - 2.510894066 Hartree
42 N3 Ryd(3d) 0.001142793 - 2.042603659 Hartree
43 N3 Ryd(3d) 0.000149191 - 1.867259347 Hartree
44 N3 Ryd(3d) 0.001415350 - 2.605068516 Hartree
45 N3 Ryd(3d) 0.001203055 - 2.338823300 Hartree
46 C4 Cor(1s) 1.999996008 - -10.051748383 Hartree
47 C4 Val(2s) 0.831845537 - 0.112721472 Hartree
48 C4 Ryd(3s) 0.000750537 - 1.158872655 Hartree
49 C4 Ryd(4s) 0.000086033 - 4.396155722 Hartree
50 C4 Val(2p) 0.895575953 - 0.178012387 Hartree
51 C4 Ryd(3p) 0.005809052 - 1.238798947 Hartree
52 C4 Val(2p) 1.047764053 - 0.164005011 Hartree
53 C4 Ryd(3p) 0.005714315 - 1.214443437 Hartree
54 C4 Val(2p) 1.168408352 - 0.056288242 Hartree
55 C4 Ryd(3p) 0.002928199 - 0.831768833 Hartree
56 C4 Ryd(3d) 0.001022847 - 2.668224618 Hartree
57 C4 Ryd(3d) 0.000778009 - 2.110297359 Hartree
58 C4 Ryd(3d) 0.000711121 - 2.118270816 Hartree
59 C4 Ryd(3d) 0.000751798 - 2.661332746 Hartree
60 C4 Ryd(3d) 0.000499064 - 2.510424368 Hartree
61 C5 Cor(1s) 1.999996280 - -10.015983039 Hartree
62 C5 Val(2s) 0.957686878 - 0.093292347 Hartree
63 C5 Ryd(3s) 0.000594745 - 1.474675875 Hartree
64 C5 Ryd(4s) 0.000061304 - 4.168411025 Hartree
65 C5 Val(2p) 1.179142215 - 0.143239101 Hartree
66 C5 Ryd(3p) 0.003755678 - 1.226038509 Hartree
67 C5 Val(2p) 1.089905614 - 0.167286525 Hartree
68 C5 Ryd(3p) 0.004173081 - 1.033670190 Hartree
69 C5 Val(2p) 1.028760156 - 0.071019836 Hartree
70 C5 Ryd(3p) 0.000706629 - 0.797514045 Hartree
71 C5 Ryd(3d) 0.000890160 - 2.562629566 Hartree
72 C5 Ryd(3d) 0.000494166 - 2.018122999 Hartree
73 C5 Ryd(3d) 0.000629834 - 2.073492468 Hartree
74 C5 Ryd(3d) 0.000914568 - 2.565584349 Hartree
75 C5 Ryd(3d) 0.000756931 - 2.449833829 Hartree
76 C6 Cor(1s) 1.999996477 - -9.993680012 Hartree
77 C6 Val(2s) 0.987972116 - 0.082831848 Hartree
78 C6 Ryd(3s) 0.001197543 - 1.249613215 Hartree
79 C6 Ryd(4s) 0.000089281 - 4.430621957 Hartree
80 C6 Val(2p) 1.061304106 - 0.190565704 Hartree
81 C6 Ryd(3p) 0.004283575 - 0.948653482 Hartree
82 C6 Val(2p) 1.175363246 - 0.146651595 Hartree
83 C6 Ryd(3p) 0.004529531 - 1.319357976 Hartree
84 C6 Val(2p) 1.102504877 - 0.078788358 Hartree
85 C6 Ryd(3p) 0.001806945 - 0.811519388 Hartree
86 C6 Ryd(3d) 0.000798215 - 2.544379344 Hartree
87 C6 Ryd(3d) 0.000457879 - 2.139716097 Hartree
88 C6 Ryd(3d) 0.000267655 - 1.976651788 Hartree
89 C6 Ryd(3d) 0.001041489 - 2.574918253 Hartree
90 C6 Ryd(3d) 0.000715966 - 2.435346521 Hartree
91 C7 Cor(1s) 1.999995480 - -10.043197642 Hartree
92 C7 Val(2s) 0.824716224 - 0.143732614 Hartree
93 C7 Ryd(3s) 0.003227381 - 1.654993403 Hartree
94 C7 Ryd(4s) 0.000149728 - 3.870509220 Hartree
95 C7 Val(2p) 0.873554221 - 0.242663482 Hartree
96 C7 Ryd(3p) 0.015683517 - 1.092637846 Hartree
97 C7 Val(2p) 0.986430745 - 0.212637081 Hartree
98 C7 Ryd(3p) 0.008685913 - 1.096088319 Hartree
99 C7 Val(2p) 0.893820717 - 0.106692995 Hartree
100 C7 Ryd(3p) 0.001331160 - 0.836207798 Hartree
101 C7 Ryd(3d) 0.001831684 - 2.667284516 Hartree
102 C7 Ryd(3d) 0.002113055 - 2.242384775 Hartree
103 C7 Ryd(3d) 0.000801394 - 2.137262952 Hartree
104 C7 Ryd(3d) 0.002468485 - 2.703980328 Hartree
105 C7 Ryd(3d) 0.000375956 - 2.535708142 Hartree
106 C8 Cor(1s) 1.999996455 - -9.997939451 Hartree
107 C8 Val(2s) 0.985604397 - 0.079945572 Hartree
108 C8 Ryd(3s) 0.001394726 - 1.239767745 Hartree
109 C8 Ryd(4s) 0.000086274 - 4.425623733 Hartree
110 C8 Val(2p) 1.127430100 - 0.163423718 Hartree
111 C8 Ryd(3p) 0.004812491 - 1.198595260 Hartree
112 C8 Val(2p) 1.108240011 - 0.162777215 Hartree
113 C8 Ryd(3p) 0.004413132 - 1.046221074 Hartree
114 C8 Val(2p) 1.110590456 - 0.074290862 Hartree
115 C8 Ryd(3p) 0.002068616 - 0.804628139 Hartree
116 C8 Ryd(3d) 0.001021281 - 2.561034058 Hartree
117 C8 Ryd(3d) 0.000425326 - 2.037032611 Hartree
118 C8 Ryd(3d) 0.000304248 - 2.069363979 Hartree
119 C8 Ryd(3d) 0.000793727 - 2.540746978 Hartree
120 C8 Ryd(3d) 0.000722196 - 2.436227107 Hartree
121 C9 Cor(1s) 1.999996481 - -10.028375475 Hartree
122 C9 Val(2s) 0.949830976 - 0.079821959 Hartree
123 C9 Ryd(3s) 0.000483924 - 1.483052338 Hartree
124 C9 Ryd(4s) 0.000073829 - 4.142885465 Hartree
125 C9 Val(2p) 1.082034477 - 0.161527751 Hartree
126 C9 Ryd(3p) 0.003479019 - 0.885914172 Hartree
127 C9 Val(2p) 1.161308411 - 0.117943630 Hartree
128 C9 Ryd(3p) 0.003953470 - 1.298613774 Hartree
129 C9 Val(2p) 1.069843651 - 0.055830570 Hartree
130 C9 Ryd(3p) 0.000659318 - 0.778904982 Hartree
131 C9 Ryd(3d) 0.000711340 - 2.542727098 Hartree
132 C9 Ryd(3d) 0.000958724 - 2.109042544 Hartree
133 C9 Ryd(3d) 0.000217300 - 1.962139104 Hartree
134 C9 Ryd(3d) 0.001047069 - 2.544781659 Hartree
135 C9 Ryd(3d) 0.000788046 - 2.429417493 Hartree
136 H10 Val(1s) 0.809094333 - 0.212173710 Hartree
137 H10 Ryd(2s) 0.001729951 - 0.741810856 Hartree
138 H11 Val(1s) 0.791320012 - 0.258977134 Hartree
139 H11 Ryd(2s) 0.002333156 - 0.758244804 Hartree
140 O12 Cor(1s) 1.999998052 - -18.879827646 Hartree
141 O12 Val(2s) 1.706209818 - -0.426461734 Hartree
142 O12 Ryd(3s) 0.000404552 - 2.397528586 Hartree
143 O12 Ryd(4s) 0.000040688 - 3.539751648 Hartree
144 O12 Val(2p) 1.623941096 - -0.023947675 Hartree
145 O12 Ryd(3p) 0.000597115 - 1.508455090 Hartree
146 O12 Val(2p) 1.823621007 - -0.015967952 Hartree
147 O12 Ryd(3p) 0.001522226 - 1.415212626 Hartree
148 O12 Val(2p) 1.580396565 - -0.005765924 Hartree
149 O12 Ryd(3p) 0.001127688 - 1.239086798 Hartree
150 O12 Ryd(3d) 0.002698134 - 2.595905421 Hartree
151 O12 Ryd(3d) 0.002162440 - 2.211933454 Hartree
152 O12 Ryd(3d) 0.000581601 - 2.102444126 Hartree
153 O12 Ryd(3d) 0.002589856 - 2.512096115 Hartree
154 O12 Ryd(3d) 0.000829650 - 2.296476026 Hartree
155 H13 Val(1s) 0.789803917 - 0.267019230 Hartree
156 H13 Ryd(2s) 0.002236685 - 0.766757951 Hartree
157 H14 Val(1s) 0.755714972 - 0.283380683 Hartree
158 H14 Ryd(2s) 0.001829569 - 0.813593519 Hartree
159 H15 Val(1s) 0.601282857 - 0.241662757 Hartree
160 H15 Ryd(2s) 0.002538187 - 0.772240179 Hartree
161 O16 Cor(1s) 1.999997848 - -18.977346402 Hartree
162 O16 Val(2s) 1.704804653 - -0.514684568 Hartree
163 O16 Ryd(3s) 0.000563925 - 2.032947901 Hartree
164 O16 Ryd(4s) 0.000035282 - 3.754178575 Hartree
165 O16 Val(2p) 1.832570500 - -0.103492716 Hartree
166 O16 Ryd(3p) 0.001533235 - 1.362758381 Hartree
167 O16 Val(2p) 1.599972388 - -0.119337162 Hartree
168 O16 Ryd(3p) 0.000412111 - 1.480475212 Hartree
169 O16 Val(2p) 1.511693171 - -0.092257100 Hartree
170 O16 Ryd(3p) 0.001375247 - 1.166800886 Hartree
171 O16 Ryd(3d) 0.003367431 - 2.407972272 Hartree
172 O16 Ryd(3d) 0.000296386 - 1.991402036 Hartree
173 O16 Ryd(3d) 0.003245323 - 2.134026495 Hartree
174 O16 Ryd(3d) 0.003521026 - 2.475220060 Hartree
175 O16 Ryd(3d) 0.001089485 - 2.205504827 Hartree
176 H17 Val(1s) 0.751517703 - 0.200975415 Hartree
177 H17 Ryd(2s) 0.001612569 - 0.742939416 Hartree
178 H18 Val(1s) 0.771802212 - 0.172557794 Hartree
179 H18 Ryd(2s) 0.001111712 - 0.744824601 Hartree
180 H19 Val(1s) 0.771802212 - 0.172557794 Hartree
181 H19 Ryd(2s) 0.001111712 - 0.744824601 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999994460 - -10.087416647 Hartree
2 CR(1)C2 s(100.00%) 1.999996471 - -10.156462342 Hartree
3 CR(1)N3 s(100.00%) 1.999999729 - -14.238732354 Hartree
4 CR(1)C4 s(100.00%) 1.999996008 - -10.051748383 Hartree
5 CR(1)C5 s(100.00%) 1.999996280 - -10.015983039 Hartree
6 CR(1)C6 s(100.00%) 1.999996477 - -9.993680012 Hartree
7 CR(1)C7 s(100.00%) 1.999995480 - -10.043197642 Hartree
8 CR(1)C8 s(100.00%) 1.999996455 - -9.997939451 Hartree
9 CR(1)C9 s(100.00%) 1.999996481 - -10.028375475 Hartree
10 CR(1)O12 s(100.00%) 1.999998052 - -18.879827646 Hartree
11 CR(1)O16 s(100.00%) 1.999997848 - -18.977346402 Hartree
12 LP(1)N3 s(0.00%)p1.00(99.99%)d0.00(0.01%) 1.651000516 - -0.117372565 Hartree
13 LP(1)C4 s(0.00%)p1.00(100.00%)d0.00(0.00%) 1.168998011 - 0.054174514 Hartree
14 LP(1)O12 s(60.86%)p0.64(39.11%)d0.00(0.03%) 1.978412700 - -0.323477226 Hartree
15 LP(2)O12 s(0.00%)p1.00(99.87%)d0.00(0.13%) 1.897745426 - -0.014698403 Hartree
16 LP(1)O16 s(59.83%)p0.67(40.13%)d0.00(0.04%) 1.975828623 - -0.403710175 Hartree
17 LP(2)O16 s(0.00%)p1.00(99.83%)d0.00(0.17%) 1.867573782 - -0.102321704 Hartree
18 BD(1)C1(C2) 1s(27.64%)p2.62(72.30%)d0.00(0.06%) 1.079757267 - 0.008341543 Hartree
19 BD(1)C2(C1) 2s(34.01%)p1.94(65.93%)d0.00(0.06%) 0.969861059 - 0.044339449 Hartree
20 BD(1)C1(H17) 1s(24.43%)p3.09(75.49%)d0.00(0.08%) 1.242154494 - -0.018702062 Hartree
21 BD(1)H17(C1) 17s(100.00%) 0.751517485 - 0.201294576 Hartree
22 BD(1)C1(H18) 1s(23.95%)p3.17(75.96%)d0.00(0.08%) 1.220674577 - -0.024516626 Hartree
23 BD(1)H18(C1) 18s(100.00%) 0.771801029 - 0.173277273 Hartree
24 BD(1)C1(H19) 1s(23.95%)p3.17(75.96%)d0.00(0.08%) 1.220674577 - -0.024516626 Hartree
25 BD(1)H19(C1) 19s(100.00%) 0.771801029 - 0.173277273 Hartree
26 BD(1)C2(N3) 2s(32.59%)p2.06(67.29%)d0.00(0.12%) 0.777100205 - 0.168434552 Hartree
27 BD(1)N3(C2) 3s(37.71%)p1.65(62.22%)d0.00(0.07%) 1.283802510 - -0.139371008 Hartree
28 BD(1)C2(O16) 2s(33.28%)p2.00(66.57%)d0.00(0.14%) 0.705612203 - 0.210061113 Hartree
29 BD(1)O16(C2) 16s(40.15%)p1.48(59.55%)d0.01(0.30%) 1.302648231 - -0.228072573 Hartree
30 BD(2)C2(O16) 2s(0.00%)p1.00(99.75%)d0.00(0.25%) 0.858751808 - 0.020260722 Hartree
31 BD(2)O16(C2) 16s(0.00%)p1.00(99.76%)d0.00(0.24%) 1.515102051 - -0.092543574 Hartree
32 BD(1)N3(C4) 3s(37.24%)p1.68(62.71%)d0.00(0.05%) 1.267302598 - -0.127031413 Hartree
33 BD(1)C4(N3) 4s(27.04%)p2.69(72.86%)d0.00(0.10%) 0.748836874 - 0.162919468 Hartree
34 BD(1)N3(H15) 3s(24.95%)p3.00(74.96%)d0.00(0.09%) 1.398464008 - -0.172435957 Hartree
35 BD(1)H15(N3) 15s(100.00%) 0.601256489 - 0.245928927 Hartree
36 BD(1)C4(C5) 4s(37.18%)p1.69(62.78%)d0.00(0.04%) 1.020811060 - 0.151002291 Hartree
37 BD(1)C5(C4) 5s(33.94%)p1.94(65.99%)d0.00(0.07%) 0.973406129 - 0.177106046 Hartree
38 BD(1)C4(C9) 4s(35.68%)p1.80(64.27%)d0.00(0.05%) 1.008392440 - 0.154353251 Hartree
39 BD(1)C9(C4) 9s(35.18%)p1.84(64.75%)d0.00(0.07%) 0.985739710 - 0.161209003 Hartree
40 BD(1)C5(C6) 5s(36.87%)p1.71(63.07%)d0.00(0.06%) 1.015553983 - 0.182463266 Hartree
41 BD(1)C6(C5) 6s(37.00%)p1.70(62.93%)d0.00(0.07%) 0.975928759 - 0.200866226 Hartree
42 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 1.029078379 - 0.070310097 Hartree
43 BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.103241412 - 0.078117591 Hartree
44 BD(1)C5(H14) 5s(29.13%)p2.43(70.79%)d0.00(0.07%) 1.241898085 - 0.061182742 Hartree
45 BD(1)H14(C5) 14s(100.00%) 0.755705141 - 0.285385963 Hartree
46 BD(1)C6(C7) 6s(34.73%)p1.88(65.21%)d0.00(0.06%) 1.048226912 - 0.154851951 Hartree
47 BD(1)C7(C6) 7s(34.17%)p1.92(65.77%)d0.00(0.06%) 0.988718888 - 0.173299438 Hartree
48 BD(1)C6(H13) 6s(28.20%)p2.54(71.73%)d0.00(0.07%) 1.205179598 - 0.081796050 Hartree
49 BD(1)H13(C6) 13s(100.00%) 0.789797781 - 0.268555017 Hartree
50 BD(1)C7(C8) 7s(33.84%)p1.95(66.10%)d0.00(0.06%) 0.982414014 - 0.173695844 Hartree
51 BD(1)C8(C7) 8s(34.81%)p1.87(65.13%)d0.00(0.06%) 1.053193393 - 0.150691900 Hartree
52 BD(1)C7(O12) 7s(31.65%)p2.15(68.21%)d0.00(0.13%) 0.720742156 - 0.273093407 Hartree
53 BD(1)O12(C7) 12s(39.12%)p1.55(60.64%)d0.01(0.24%) 1.284316494 - -0.123859604 Hartree
54 BD(2)C7(O12) 7s(0.00%)p1.00(99.75%)d0.00(0.25%) 0.892878539 - 0.108258444 Hartree
55 BD(2)O12(C7) 12s(0.00%)p1.00(99.82%)d0.00(0.18%) 1.583000830 - -0.005813134 Hartree
56 BD(1)C8(C9) 8s(36.76%)p1.72(63.17%)d0.00(0.07%) 0.969061898 - 0.197868049 Hartree
57 BD(1)C9(C8) 9s(37.61%)p1.66(62.33%)d0.00(0.06%) 1.022860554 - 0.169177067 Hartree
58 BD(2)C8(C9) 8s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.111299379 - 0.073769784 Hartree
59 BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%) 1.070065957 - 0.055077126 Hartree
60 BD(1)C8(H11) 8s(28.37%)p2.52(71.55%)d0.00(0.07%) 1.204023764 - 0.075467435 Hartree
61 BD(1)H11(C8) 11s(100.00%) 0.791313879 - 0.260506083 Hartree
62 BD(1)C9(H10) 9s(27.12%)p2.68(72.80%)d0.00(0.08%) 1.188527044 - 0.044851732 Hartree
63 BD(1)H10(C9) 10s(100.00%) 0.809089732 - 0.213439791 Hartree
64 RY(1)C1 s(4.64%)p20.09(93.23%)d0.46(2.13%) 0.001640705 - 0.861997560 Hartree
65 RY(2)C1 s(27.93%)p1.93(54.02%)d0.65(18.05%) 0.000750542 - 1.147520223 Hartree
66 RY(3)C1 s(0.00%)p1.00(4.89%)d19.45(95.11%) 0.000339845 - 2.004150960 Hartree
67 RY(4)C1 s(6.92%)p5.10(35.30%)d8.35(57.78%) 0.000076541 - 1.627974503 Hartree
68 RY(5)C1 s(46.72%)p0.29(13.61%)d0.85(39.67%) 0.000040373 - 1.884212672 Hartree
69 RY(6)C1 s(0.00%)p1.00(10.55%)d8.48(89.45%) 0.000031858 - 1.857505925 Hartree
70 RY(7)C1 s(0.00%)p1.00(84.68%)d0.18(15.32%) 0.000014814 - 0.971439509 Hartree
71 RY(8)C1 s(32.15%)p0.01(0.18%)d2.10(67.67%) 0.000013338 - 2.905835526 Hartree
72 RY(9)C1 s(76.02%)p0.05(3.64%)d0.27(20.34%) 0.000003683 - 3.039508596 Hartree
73 RY(10)C1 s(5.64%)p0.03(0.18%)d16.70(94.18%) 0.000000350 - 2.306220467 Hartree
74 RY(1)C2 s(9.32%)p9.60(89.47%)d0.13(1.21%) 0.016121034 - 0.899656577 Hartree
75 RY(2)C2 s(3.71%)p18.67(69.28%)d7.28(27.01%) 0.008499106 - 1.388908679 Hartree
76 RY(3)C2 s(0.00%)p1.00(11.79%)d7.49(88.21%) 0.004865879 - 2.076519868 Hartree
77 RY(4)C2 s(6.94%)p4.10(28.46%)d9.30(64.60%) 0.001859388 - 2.162861576 Hartree
78 RY(5)C2 s(0.00%)p1.00(82.74%)d0.21(17.26%) 0.001723678 - 0.981163398 Hartree
79 RY(6)C2 s(39.47%)p0.11(4.49%)d1.42(56.04%) 0.000845328 - 1.905175807 Hartree
80 RY(7)C2 s(42.74%)p0.18(7.69%)d1.16(49.57%) 0.000290870 - 2.012673989 Hartree
81 RY(8)C2 s(0.00%)p1.00(5.72%)d16.49(94.28%) 0.000233669 - 1.978460106 Hartree
82 RY(9)C2 s(96.57%)p0.01(0.57%)d0.03(2.86%) 0.000224358 - 3.723870983 Hartree
83 RY(10)C2 s(1.36%)p0.19(0.26%)d72.55(98.38%) 0.000001982 - 2.418454459 Hartree
84 RY(1)N3 s(11.98%)p6.91(82.72%)d0.44(5.30%) 0.002681011 - 1.591622441 Hartree
85 RY(2)N3 s(0.00%)p1.00(79.54%)d0.26(20.46%) 0.002106328 - 1.124706105 Hartree
86 RY(3)N3 s(19.29%)p3.39(65.47%)d0.79(15.24%) 0.001366092 - 1.751905963 Hartree
87 RY(4)N3 s(0.00%)p1.00(15.59%)d5.42(84.41%) 0.000719600 - 1.863585865 Hartree
88 RY(5)N3 s(40.68%)p0.28(11.34%)d1.18(47.98%) 0.000328920 - 2.231281236 Hartree
89 RY(6)N3 s(10.99%)p2.46(26.99%)d5.64(62.02%) 0.000061610 - 1.946420719 Hartree
90 RY(7)N3 s(23.30%)p0.54(12.47%)d2.76(64.23%) 0.000029381 - 2.380147790 Hartree
91 RY(8)N3 s(0.00%)p1.00(4.88%)d19.47(95.12%) 0.000012917 - 1.855117675 Hartree
92 RY(9)N3 s(61.91%)p0.02(1.06%)d0.60(37.03%) 0.000013628 - 3.238074419 Hartree
93 RY(10)N3 s(31.95%)p0.00(0.08%)d2.13(67.98%) 0.000003282 - 3.083431966 Hartree
94 RY(1)C4 s(0.05%)p99.99(96.78%)d61.04(3.17%) 0.007208610 - 1.303848120 Hartree
95 RY(2)C4 s(2.39%)p36.63(87.58%)d4.19(10.03%) 0.003862367 - 1.430465198 Hartree
96 RY(3)C4 s(0.00%)p1.00(88.84%)d0.13(11.16%) 0.002582073 - 0.977081767 Hartree
97 RY(4)C4 s(0.00%)p1.00(7.59%)d12.18(92.41%) 0.000641447 - 2.028136691 Hartree
98 RY(5)C4 s(0.00%)p1.00(3.58%)d26.94(96.42%) 0.000604151 - 2.057232278 Hartree
99 RY(6)C4 s(78.96%)p0.09(7.40%)d0.17(13.64%) 0.000453600 - 1.289343596 Hartree
100 RY(7)C4 s(32.43%)p0.08(2.66%)d2.00(64.92%) 0.000136841 - 2.918721342 Hartree
101 RY(8)C4 s(46.84%)p0.04(1.69%)d1.10(51.47%) 0.000075706 - 3.329559952 Hartree
102 RY(9)C4 s(37.23%)p0.10(3.88%)d1.58(58.88%) 0.000038132 - 3.051054045 Hartree
103 RY(10)C4 s(2.19%)p0.04(0.10%)d44.55(97.71%) 0.000003559 - 2.511724098 Hartree
104 RY(1)C5 s(0.18%)p99.99(92.65%)d39.16(7.17%) 0.003758065 - 1.439168749 Hartree
105 RY(2)C5 s(0.09%)p99.99(99.16%)d8.31(0.75%) 0.002880791 - 0.952517015 Hartree
106 RY(3)C5 s(0.00%)p1.00(21.32%)d3.69(78.68%) 0.001139527 - 1.830218062 Hartree
107 RY(4)C5 s(0.00%)p1.00(72.05%)d0.39(27.95%) 0.000362947 - 1.131394896 Hartree
108 RY(5)C5 s(86.15%)p0.00(0.36%)d0.16(13.49%) 0.000194509 - 1.428746996 Hartree
109 RY(6)C5 s(20.23%)p0.01(0.24%)d3.93(79.53%) 0.000100010 - 2.547499015 Hartree
110 RY(7)C5 s(91.54%)p0.00(0.05%)d0.09(8.41%) 0.000045997 - 4.222678739 Hartree
111 RY(8)C5 s(1.67%)p4.55(7.62%)d54.18(90.70%) 0.000037264 - 2.404561285 Hartree
112 RY(9)C5 s(0.00%)p1.00(6.68%)d13.96(93.32%) 0.000009931 - 1.928226292 Hartree
113 RY(10)C5 s(0.19%)p0.38(0.07%)d99.99(99.74%) 0.000006340 - 2.468737464 Hartree
114 RY(1)C6 s(4.88%)p18.44(89.91%)d1.07(5.21%) 0.004367896 - 1.452614753 Hartree
115 RY(2)C6 s(5.84%)p16.00(93.36%)d0.14(0.81%) 0.002841537 - 0.958412340 Hartree
116 RY(3)C6 s(0.00%)p1.00(92.46%)d0.08(7.54%) 0.001367738 - 0.905224603 Hartree
117 RY(4)C6 s(68.16%)p0.10(6.89%)d0.37(24.95%) 0.000632139 - 1.576814532 Hartree
118 RY(5)C6 s(0.00%)p1.00(6.78%)d13.75(93.22%) 0.000398415 - 2.046175359 Hartree
119 RY(6)C6 s(36.23%)p0.03(1.05%)d1.73(62.72%) 0.000077431 - 2.965248321 Hartree
120 RY(7)C6 s(74.37%)p0.01(1.12%)d0.33(24.51%) 0.000030276 - 3.698469643 Hartree
121 RY(8)C6 s(0.00%)p1.00(0.80%)d99.99(99.20%) 0.000029790 - 1.977158079 Hartree
122 RY(9)C6 s(6.12%)p1.16(7.09%)d14.17(86.78%) 0.000009531 - 2.246638866 Hartree
123 RY(10)C6 s(4.47%)p0.16(0.71%)d21.20(94.82%) 0.000000990 - 2.587227212 Hartree
124 RY(1)C7 s(9.11%)p9.88(90.05%)d0.09(0.84%) 0.014857859 - 1.057937714 Hartree
125 RY(2)C7 s(0.01%)p1.00(78.36%)d0.28(21.63%) 0.007573276 - 1.424596552 Hartree
126 RY(3)C7 s(0.00%)p1.00(10.60%)d8.43(89.40%) 0.004750074 - 2.119559951 Hartree
127 RY(4)C7 s(0.39%)p54.95(21.62%)d99.99(77.99%) 0.001607951 - 2.402777397 Hartree
128 RY(5)C7 s(70.31%)p0.07(4.75%)d0.35(24.94%) 0.001107243 - 1.895566976 Hartree
129 RY(6)C7 s(0.00%)p1.00(0.23%)d99.99(99.77%) 0.000338367 - 2.097389291 Hartree
130 RY(7)C7 s(0.00%)p1.00(89.42%)d0.12(10.58%) 0.000099347 - 0.997340834 Hartree
131 RY(8)C7 s(86.72%)p0.00(0.01%)d0.15(13.27%) 0.000085886 - 3.491092614 Hartree
132 RY(9)C7 s(21.72%)p0.23(5.01%)d3.37(73.27%) 0.000016017 - 2.742086752 Hartree
133 RY(10)C7 s(12.07%)p0.01(0.12%)d7.28(87.81%) 0.000000567 - 2.586088256 Hartree
134 RY(1)C8 s(4.95%)p18.19(90.09%)d1.00(4.95%) 0.004376782 - 1.445058374 Hartree
135 RY(2)C8 s(7.34%)p12.52(91.88%)d0.11(0.78%) 0.003104905 - 0.937370714 Hartree
136 RY(3)C8 s(0.00%)p1.00(92.52%)d0.08(7.48%) 0.001669966 - 0.898671220 Hartree
137 RY(4)C8 s(66.00%)p0.12(8.13%)d0.39(25.86%) 0.000654169 - 1.576470872 Hartree
138 RY(5)C8 s(0.00%)p1.00(6.81%)d13.68(93.19%) 0.000387762 - 2.035503645 Hartree
139 RY(6)C8 s(43.22%)p0.02(1.04%)d1.29(55.74%) 0.000063062 - 3.115769443 Hartree
140 RY(7)C8 s(0.00%)p1.00(0.71%)d99.99(99.29%) 0.000031539 - 1.977370942 Hartree
141 RY(8)C8 s(66.46%)p0.02(1.53%)d0.48(32.01%) 0.000030395 - 3.484153397 Hartree
142 RY(9)C8 s(6.30%)p1.10(6.90%)d13.78(86.80%) 0.000009040 - 2.272289907 Hartree
143 RY(10)C8 s(5.79%)p0.10(0.56%)d16.19(93.65%) 0.000000928 - 2.599222369 Hartree
144 RY(1)C9 s(0.04%)p99.99(93.20%)d99.99(6.76%) 0.004006371 - 1.406093899 Hartree
145 RY(2)C9 s(0.12%)p99.99(97.34%)d20.52(2.54%) 0.002200224 - 0.950305819 Hartree
146 RY(3)C9 s(0.00%)p1.00(12.45%)d7.03(87.55%) 0.001257103 - 1.942234468 Hartree
147 RY(4)C9 s(0.00%)p1.00(77.45%)d0.29(22.55%) 0.000349849 - 1.032371586 Hartree
148 RY(5)C9 s(98.14%)p0.00(0.22%)d0.02(1.64%) 0.000211023 - 1.251993612 Hartree
149 RY(6)C9 s(15.21%)p0.13(1.91%)d5.45(82.88%) 0.000090042 - 2.728530856 Hartree
150 RY(7)C9 s(61.44%)p0.06(3.49%)d0.57(35.06%) 0.000053561 - 3.546295240 Hartree
151 RY(8)C9 s(24.96%)p0.16(3.94%)d2.85(71.10%) 0.000015100 - 2.981775416 Hartree
152 RY(9)C9 s(0.00%)p1.00(10.14%)d8.87(89.86%) 0.000006084 - 1.876234021 Hartree
153 RY(10)C9 s(0.16%)p0.20(0.03%)d99.99(99.81%) 0.000006931 - 2.446452694 Hartree
154 RY(1)H10 s(100.00%) 0.001734552 - 0.740544775 Hartree
155 RY(1)H11 s(100.00%) 0.002339289 - 0.756715855 Hartree
156 RY(1)O12 s(0.00%)p1.00(98.40%)d0.02(1.60%) 0.001763442 - 1.335295175 Hartree
157 RY(2)O12 s(0.00%)p1.00(96.79%)d0.03(3.21%) 0.001257609 - 1.236727246 Hartree
158 RY(3)O12 s(60.50%)p0.53(31.97%)d0.12(7.53%) 0.000134204 - 2.837833446 Hartree
159 RY(4)O12 s(56.18%)p0.72(40.31%)d0.06(3.51%) 0.000058930 - 2.103475002 Hartree
160 RY(5)O12 s(0.00%)p1.00(1.73%)d56.64(98.26%) 0.000015685 - 2.470715577 Hartree
161 RY(6)O12 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000008025 - 2.063491469 Hartree
162 RY(7)O12 s(39.30%)p0.32(12.48%)d1.23(48.22%) 0.000005444 - 2.232375780 Hartree
163 RY(8)O12 s(0.00%)p1.00(3.39%)d28.47(96.61%) 0.000001830 - 2.253292873 Hartree
164 RY(9)O12 s(21.80%)p0.33(7.17%)d3.26(71.03%) 0.000001527 - 2.097199820 Hartree
165 RY(10)O12 s(22.23%)p0.37(8.32%)d3.12(69.45%) 0.000000289 - 3.184188585 Hartree
166 RY(1)H13 s(100.00%) 0.002242821 - 0.765222164 Hartree
167 RY(1)H14 s(100.00%) 0.001839400 - 0.811588239 Hartree
168 RY(1)H15 s(100.00%) 0.002564555 - 0.767974009 Hartree
169 RY(1)O16 s(1.00%)p98.81(98.66%)d0.34(0.34%) 0.001524457 - 1.381142500 Hartree
170 RY(2)O16 s(0.00%)p1.00(97.96%)d0.02(2.04%) 0.001494792 - 1.158653008 Hartree
171 RY(3)O16 s(41.89%)p1.16(48.67%)d0.23(9.44%) 0.000181555 - 2.046522554 Hartree
172 RY(4)O16 s(53.93%)p0.71(38.45%)d0.14(7.63%) 0.000076161 - 1.628772505 Hartree
173 RY(5)O16 s(27.75%)p0.01(0.36%)d2.59(71.89%) 0.000020887 - 2.569636040 Hartree
174 RY(6)O16 s(32.79%)p0.28(9.29%)d1.77(57.92%) 0.000013166 - 2.526302826 Hartree
175 RY(7)O16 s(0.00%)p1.00(0.06%)d99.99(99.94%) 0.000012867 - 2.002120216 Hartree
176 RY(8)O16 s(0.76%)p0.21(0.16%)d99.99(99.08%) 0.000002316 - 2.064178842 Hartree
177 RY(9)O16 s(0.00%)p1.00(2.22%)d43.95(97.78%) 0.000000417 - 2.131742667 Hartree
178 RY(10)O16 s(41.90%)p0.12(4.90%)d1.27(53.19%) 0.000000859 - 3.499091968 Hartree
179 RY(1)H17 s(100.00%) 0.001612787 - 0.742620255 Hartree
180 RY(1)H18 s(100.00%) 0.001112895 - 0.744105122 Hartree
181 RY(1)H19 s(100.00%) 0.001112895 - 0.744105122 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999994460 - -10.087416647 Hartree
2 CR(1)C2 2 1.999996471 - -10.156462342 Hartree
3 CR(1)N3 3 1.999999729 - -14.238732354 Hartree
4 CR(1)C4 4 1.999996008 - -10.051748383 Hartree
5 CR(1)C5 5 1.999996280 - -10.015983039 Hartree
6 CR(1)C6 6 1.999996477 - -9.993680012 Hartree
7 CR(1)C7 7 1.999995480 - -10.043197642 Hartree
8 CR(1)C8 8 1.999996455 - -9.997939451 Hartree
9 CR(1)C9 9 1.999996481 - -10.028375475 Hartree
10 CR(1)O12 10 1.999998052 - -18.879827646 Hartree
11 CR(1)O16 11 1.999997848 - -18.977346402 Hartree
12 LP(1)N3 12 1.651000516 - -0.117372565 Hartree
13 LP(1)C4 13 1.168998011 - 0.054174514 Hartree
14 LP(1)O12 14 1.978412700 - -0.323477226 Hartree
15 LP(2)O12 15 1.897745426 - -0.014698403 Hartree
16 LP(1)O16 16 1.975828623 - -0.403710175 Hartree
17 LP(2)O16 17 1.867573782 - -0.102321704 Hartree
18 BD(1)C1-C2 18, 19 1.986986946 - -0.432010675 Hartree
19 BD(1)C1-H17 20, 21 1.990064513 - -0.373973733 Hartree
20 BD(1)C1-H18 22, 23 1.984672439 - -0.381729430 Hartree
21 BD(1)C1-H19 24, 25 1.984672439 - -0.381729430 Hartree
22 BD(1)C2-N3 26, 27 1.991421715 - -0.598831590 Hartree
23 BD(1)C2-O16 28, 29 1.994830036 - -0.737394717 Hartree
24 BD(2)C2-O16 30, 31 1.988323131 - -0.218916057 Hartree
25 BD(1)N3-C4 32, 33 1.986491433 - -0.529450709 Hartree
26 BD(1)N3-H15 34, 35 1.982681076 - -0.484212652 Hartree
27 BD(1)C4-C5 36, 37 1.972429872 - -0.411512299 Hartree
28 BD(1)C4-C9 38, 39 1.974477376 - -0.417850224 Hartree
29 BD(1)C5-C6 40, 41 1.977800414 - -0.403957336 Hartree
30 BD(2)C5-C6 42, 43 1.797600845 - -0.069321632 Hartree
31 BD(1)C5-H14 44, 45 1.980420793 - -0.309713454 Hartree
32 BD(1)C6-C7 46, 47 1.982175369 - -0.372176984 Hartree
33 BD(1)C6-H13 48, 49 1.981987557 - -0.294745436 Hartree
34 BD(1)C7-C8 50, 51 1.980549937 - -0.373127735 Hartree
35 BD(1)C7-O12 52, 53 1.995154750 - -0.615755533 Hartree
36 BD(2)C7-O12 54, 55 1.982464761 - -0.119863103 Hartree
37 BD(1)C8-C9 56, 57 1.978855831 - -0.413238110 Hartree
38 BD(2)C8-C9 58, 59 1.815313920 - -0.078820475 Hartree
39 BD(1)C8-H11 60, 61 1.982401076 - -0.301891362 Hartree
40 BD(1)C9-H10 62, 63 1.981228063 - -0.332470408 Hartree
41 BD*(1)C1-C2 0.062631379 - 0.484691668 Hartree
42 BD*(1)C1-H17 0.003607467 - 0.556566247 Hartree
43 BD*(1)C1-H18 0.007803167 - 0.530490077 Hartree
44 BD*(1)C1-H19 0.007803167 - 0.530490077 Hartree
45 BD*(1)C2-N3 0.069481000 - 0.627895134 Hartree
46 BD*(1)C2-O16 0.013430397 - 0.719383256 Hartree
47 BD*(2)C2-O16 0.385530729 β 0.146633206 Hartree
48 BD*(1)N3-C4 0.029648039 β 0.565338764 Hartree
49 BD*(1)N3-H15 0.017039420 β 0.557705622 Hartree
50 BD*(1)C4-C5 0.021787317 β 0.739620637 Hartree
51 BD*(1)C4-C9 0.019654774 β 0.733412479 Hartree
52 BD*(1)C5-C6 0.013682329 β 0.787286827 Hartree
53 BD*(2)C5-C6 0.334718947 β 0.217749320 Hartree
54 BD*(1)C5-H14 0.017182432 β 0.656282160 Hartree
55 BD*(1)C6-C7 0.054770431 β 0.700328373 Hartree
56 BD*(1)C6-H13 0.012989821 β 0.645096504 Hartree
57 BD*(1)C7-C8 0.055057470 β 0.697515479 Hartree
58 BD*(1)C7-O12 0.009903900 β 0.764989335 Hartree
59 BD*(2)C7-O12 0.493414608 β 0.222308413 Hartree
60 BD*(1)C8-C9 0.013066621 β 0.780283226 Hartree
61 BD*(2)C8-C9 0.366051415 β 0.207667385 Hartree
62 BD*(1)C8-H11 0.012936568 β 0.637864880 Hartree
63 BD*(1)C9-H10 0.016388713 β 0.590761931 Hartree
64 RY(1)C1 64 0.001640705 β 0.861997560 Hartree
65 RY(2)C1 65 0.000750542 β 1.147520223 Hartree
66 RY(3)C1 66 0.000339845 β 2.004150960 Hartree
67 RY(4)C1 67 0.000076541 β 1.627974503 Hartree
68 RY(5)C1 68 0.000040373 β 1.884212672 Hartree
69 RY(6)C1 69 0.000031858 β 1.857505925 Hartree
70 RY(7)C1 70 0.000014814 β 0.971439509 Hartree
71 RY(8)C1 71 0.000013338 β 2.905835526 Hartree
72 RY(9)C1 72 0.000003683 β 3.039508596 Hartree
73 RY(10)C1 73 0.000000350 β 2.306220467 Hartree
74 RY(1)C2 74 0.016121034 β 0.899656577 Hartree
75 RY(2)C2 75 0.008499106 β 1.388908679 Hartree
76 RY(3)C2 76 0.004865879 β 2.076519868 Hartree
77 RY(4)C2 77 0.001859388 β 2.162861576 Hartree
78 RY(5)C2 78 0.001723678 β 0.981163398 Hartree
79 RY(6)C2 79 0.000845328 β 1.905175807 Hartree
80 RY(7)C2 80 0.000290870 β 2.012673989 Hartree
81 RY(8)C2 81 0.000233669 β 1.978460106 Hartree
82 RY(9)C2 82 0.000224358 β 3.723870983 Hartree
83 RY(10)C2 83 0.000001982 β 2.418454459 Hartree
84 RY(1)N3 84 0.002681011 β 1.591622441 Hartree
85 RY(2)N3 85 0.002106328 β 1.124706105 Hartree
86 RY(3)N3 86 0.001366092 β 1.751905963 Hartree
87 RY(4)N3 87 0.000719600 β 1.863585865 Hartree
88 RY(5)N3 88 0.000328920 β 2.231281236 Hartree
89 RY(6)N3 89 0.000061610 β 1.946420719 Hartree
90 RY(7)N3 90 0.000029381 β 2.380147790 Hartree
91 RY(8)N3 91 0.000012917 β 1.855117675 Hartree
92 RY(9)N3 92 0.000013628 β 3.238074419 Hartree
93 RY(10)N3 93 0.000003282 β 3.083431966 Hartree
94 RY(1)C4 94 0.007208610 β 1.303848120 Hartree
95 RY(2)C4 95 0.003862367 β 1.430465198 Hartree
96 RY(3)C4 96 0.002582073 β 0.977081767 Hartree
97 RY(4)C4 97 0.000641447 β 2.028136691 Hartree
98 RY(5)C4 98 0.000604151 β 2.057232278 Hartree
99 RY(6)C4 99 0.000453600 β 1.289343596 Hartree
100 RY(7)C4 100 0.000136841 β 2.918721342 Hartree
101 RY(8)C4 101 0.000075706 β 3.329559952 Hartree
102 RY(9)C4 102 0.000038132 β 3.051054045 Hartree
103 RY(10)C4 103 0.000003559 β 2.511724098 Hartree
104 RY(1)C5 104 0.003758065 β 1.439168749 Hartree
105 RY(2)C5 105 0.002880791 β 0.952517015 Hartree
106 RY(3)C5 106 0.001139527 β 1.830218062 Hartree
107 RY(4)C5 107 0.000362947 β 1.131394896 Hartree
108 RY(5)C5 108 0.000194509 β 1.428746996 Hartree
109 RY(6)C5 109 0.000100010 β 2.547499015 Hartree
110 RY(7)C5 110 0.000045997 β 4.222678739 Hartree
111 RY(8)C5 111 0.000037264 β 2.404561285 Hartree
112 RY(9)C5 112 0.000009931 β 1.928226292 Hartree
113 RY(10)C5 113 0.000006340 β 2.468737464 Hartree
114 RY(1)C6 114 0.004367896 β 1.452614753 Hartree
115 RY(2)C6 115 0.002841537 β 0.958412340 Hartree
116 RY(3)C6 116 0.001367738 β 0.905224603 Hartree
117 RY(4)C6 117 0.000632139 β 1.576814532 Hartree
118 RY(5)C6 118 0.000398415 β 2.046175359 Hartree
119 RY(6)C6 119 0.000077431 β 2.965248321 Hartree
120 RY(7)C6 120 0.000030276 β 3.698469643 Hartree
121 RY(8)C6 121 0.000029790 β 1.977158079 Hartree
122 RY(9)C6 122 0.000009531 β 2.246638866 Hartree
123 RY(10)C6 123 0.000000990 β 2.587227212 Hartree
124 RY(1)C7 124 0.014857859 β 1.057937714 Hartree
125 RY(2)C7 125 0.007573276 β 1.424596552 Hartree
126 RY(3)C7 126 0.004750074 β 2.119559951 Hartree
127 RY(4)C7 127 0.001607951 β 2.402777397 Hartree
128 RY(5)C7 128 0.001107243 β 1.895566976 Hartree
129 RY(6)C7 129 0.000338367 β 2.097389291 Hartree
130 RY(7)C7 130 0.000099347 β 0.997340834 Hartree
131 RY(8)C7 131 0.000085886 β 3.491092614 Hartree
132 RY(9)C7 132 0.000016017 β 2.742086752 Hartree
133 RY(10)C7 133 0.000000567 β 2.586088256 Hartree
134 RY(1)C8 134 0.004376782 β 1.445058374 Hartree
135 RY(2)C8 135 0.003104905 β 0.937370714 Hartree
136 RY(3)C8 136 0.001669966 β 0.898671220 Hartree
137 RY(4)C8 137 0.000654169 β 1.576470872 Hartree
138 RY(5)C8 138 0.000387762 β 2.035503645 Hartree
139 RY(6)C8 139 0.000063062 β 3.115769443 Hartree
140 RY(7)C8 140 0.000031539 β 1.977370942 Hartree
141 RY(8)C8 141 0.000030395 β 3.484153397 Hartree
142 RY(9)C8 142 0.000009040 β 2.272289907 Hartree
143 RY(10)C8 143 0.000000928 β 2.599222369 Hartree
144 RY(1)C9 144 0.004006371 β 1.406093899 Hartree
145 RY(2)C9 145 0.002200224 β 0.950305819 Hartree
146 RY(3)C9 146 0.001257103 β 1.942234468 Hartree
147 RY(4)C9 147 0.000349849 β 1.032371586 Hartree
148 RY(5)C9 148 0.000211023 β 1.251993612 Hartree
149 RY(6)C9 149 0.000090042 β 2.728530856 Hartree
150 RY(7)C9 150 0.000053561 β 3.546295240 Hartree
151 RY(8)C9 151 0.000015100 β 2.981775416 Hartree
152 RY(9)C9 152 0.000006084 β 1.876234021 Hartree
153 RY(10)C9 153 0.000006931 β 2.446452694 Hartree
154 RY(1)H10 154 0.001734552 β 0.740544775 Hartree
155 RY(1)H11 155 0.002339289 β 0.756715855 Hartree
156 RY(1)O12 156 0.001763442 β 1.335295175 Hartree
157 RY(2)O12 157 0.001257609 β 1.236727246 Hartree
158 RY(3)O12 158 0.000134204 β 2.837833446 Hartree
159 RY(4)O12 159 0.000058930 β 2.103475002 Hartree
160 RY(5)O12 160 0.000015685 β 2.470715577 Hartree
161 RY(6)O12 161 0.000008025 β 2.063491469 Hartree
162 RY(7)O12 162 0.000005444 β 2.232375780 Hartree
163 RY(8)O12 163 0.000001830 β 2.253292873 Hartree
164 RY(9)O12 164 0.000001527 β 2.097199820 Hartree
165 RY(10)O12 165 0.000000289 β 3.184188585 Hartree
166 RY(1)H13 166 0.002242821 β 0.765222164 Hartree
167 RY(1)H14 167 0.001839400 β 0.811588239 Hartree
168 RY(1)H15 168 0.002564555 β 0.767974009 Hartree
169 RY(1)O16 169 0.001524457 β 1.381142500 Hartree
170 RY(2)O16 170 0.001494792 β 1.158653008 Hartree
171 RY(3)O16 171 0.000181555 β 2.046522554 Hartree
172 RY(4)O16 172 0.000076161 β 1.628772505 Hartree
173 RY(5)O16 173 0.000020887 β 2.569636040 Hartree
174 RY(6)O16 174 0.000013166 β 2.526302826 Hartree
175 RY(7)O16 175 0.000012867 β 2.002120216 Hartree
176 RY(8)O16 176 0.000002316 β 2.064178842 Hartree
177 RY(9)O16 177 0.000000417 β 2.131742667 Hartree
178 RY(10)O16 178 0.000000859 β 3.499091968 Hartree
179 RY(1)H17 179 0.001612787 β 0.742620255 Hartree
180 RY(1)H18 180 0.001112895 β 0.744105122 Hartree
181 RY(1)H19 181 0.001112895 β 0.744105122 Hartree

Quote

QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.